2-(4-chlorophenoxy)-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaene-5-carbonitrile

C21H10ClN3O2 — CID 155762154

About 2-(4-chlorophenoxy)-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaene-5-carbonitrile

2-(4-chlorophenoxy)-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaene-5-carbonitrile (PubChem CID 155762154) has the molecular formula C21H10ClN3O2 and a molecular weight of 371.78 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaene-5-carbonitrile.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaene-5-carbonitrile
• PubChem CID: 155762154
• Molecular Formula: C21H10ClN3O2
• Molecular Weight: 371.78 g/mol
• Exact Mass: 371.05
• IUPAC Name: 2-(4-chlorophenoxy)-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaene-5-carbonitrile
• SMILES: N#Cc1ccc2nc3c(c(Oc4ccc(Cl)cc4)c2c1)C(=O)n1cccc1-3
• InChI: InChI=1S/C21H10ClN3O2/c22-13-4-6-14(7-5-13)27-20-15-10-12(11-23)3-8-16(15)24-19-17-2-1-9-25(17)21(26)18(19)20/h1-10H
• InChIKey: HGDDHBRRQDMTSX-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 67.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.78
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaene-5-carbonitrile?

The IUPAC name of 2-(4-chlorophenoxy)-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaene-5-carbonitrile (CID 155762154) is 2-(4-chlorophenoxy)-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaene-5-carbonitrile.

What is the SMILES notation for 2-(4-chlorophenoxy)-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaene-5-carbonitrile?

The canonical SMILES for 2-(4-chlorophenoxy)-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaene-5-carbonitrile is N#Cc1ccc2nc3c(c(Oc4ccc(Cl)cc4)c2c1)C(=O)n1cccc1-3.

What is the InChIKey of 2-(4-chlorophenoxy)-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaene-5-carbonitrile?

The InChIKey is HGDDHBRRQDMTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10ClN3O2/c22-13-4-6-14(7-5-13)27-20-15-10-12(11-23)3-8-16(15)24-19-17-2-1-9-25(17)21(26)18(19)20/h1-10H.

What are the key properties of 2-(4-chlorophenoxy)-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaene-5-carbonitrile?

2-(4-chlorophenoxy)-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaene-5-carbonitrile has a molecular weight of 371.78 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaene-5-carbonitrile is sourced from PubChem (CID 155762154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).